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CAS Number: 128-57-4
SMILES : C52=C(C3(O)OC(C4(C(=O)O)CC(O)=C(C5(=O))C3=C4)O)CC=CC2(OCC6NC(O)C(O)C(
O)N6O)OCC1OC(O)C(O)C(O)C1O
CHEM :
MOL FOR: C27 H34 N2 O18
MOL WT : 674.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -12.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1122.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.83E-037 (Modified Grain method)
VP (Pa, 25 deg C) : 3.78E-035 (Modified Grain method)
Subcooled liquid VP: 1.45E-033 mm Hg (25 deg C, Mod-Grain method)
: 1.93E-031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -12.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Vinyl/Allyl Ethers-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.876E-037 atm-m3/mole (8.994E-032 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1471
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8437 (weeks )
Biowin4 (Primary Survey Model) : 3.9469 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9777
Biowin6 (MITI Non-Linear Model): 0.0048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0427
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.93E-031 Pa (1.45E-033 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E+025
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1363.6268 E-12 cm3/molecule-sec
Half-Life = 0.008 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.648 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec
Half-Life = 0.179 Days (at 7E11 mol/cm3)
Half-Life = 4.296 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 215.8 L/kg (MCI method)
Log Koc: 2.334 (MCI method)
Koc : 1.499E-008 L/kg (Kow method)
Log Koc: -7.824 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.4637 days (HL = 3.438e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -12.48 (estimated)
Volatilization from Water:
Henry LC: 2.51E-043 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6.054E+039 hours (2.522E+038 days)
Half-Life from Model Lake : 6.604E+040 hours (2.752E+039 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.73e-009 0.18 1000
Water 17.7 360 1000
Soil 82.2 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 765 hr